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Year of first isolation: |
1983 |
| Formula: | C28H44O4 |
| Molecular weight: | 444 |
| Occurence in plants: |
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CCC(C4)O)C)O)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@](C[C@H](C1)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)/C=C/[C@@H](C(C)C)C)O)C)O)C » 
| | IUPAC Name | (3S,5R,9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,14-trihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 21772318 | InChiKey
[ ChemIDPlus: search ] | WWJJKDQPDURSCE-IHEPTZRRSA-N | | InChI | InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z | 444 (M)+, 426 (M-H2O)+, 411 (M-H2O-CH3)+, 408 (M-2H2O)+, 393 (M-2H2O-CH3)+, 390 (M-3H2O)+ | | HR-MS | |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | | | 28 | |
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| CDCl3 | | 01-Ha | | | 01-Hb | | | 02-Ha | | | 02-He | | | 03-He | 3.93 (m ) | | 04-Ha | | | 04-He | | | 07-H | 5.81 (d, 2.5) | | 09-Ha | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.68 (s ) | | 19-Me | 0.94 (s ) | | 21-Me | 1.02 (d, 6.2) | | 22-H | | | 23-H | | | 24-H | | | 25-H | | | 26-Me | 0.82 (d, 6.6) | | 27-Me | 0.84 (d, 6.6) | | 28-Me | 0.92 (d, 6.6) |
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| M.P. | 267-269 °C ; | | [α]D28 | + 65 ° (c 0.76; CHCl3). | | IR (KBr) ν max (cm-1) | 3350 (OH), 1620 (C=C), 1670 (cyclohexenone); | | UV (EtOH) λ max (log ε) | 242 (4.16) ; |
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Permanent link to this datasheet: 3β,5α,14α-TRIHYDROXYERGOSTA-7,22-DIEN-6-ONE
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